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I would like to clarify the following in get_J.m script.
When calculating the effective J for degenerate LUMO cases the indices appear
to be incorrect. For example, for the doubly degenerate LUMO case:
%L00=H_eff(nhomo_mon+nbasis+1, nhomo_mon+1);
%L01=H_eff(nhomo_mon+nbasis+1, nhomo_mon);
%L10=H_eff(nhomo_mon+nbasis, nhomo_mon+1);
%L11=H_eff(nhomo_mon+nbasis, nhomo_mon );
shouldn't this be:
%L00=H_eff(nhomo_mon+nbasis+1, nhomo_mon+1);
%L01=H_eff(nhomo_mon+nbasis+1, nhomo_mon+2);
%L10=H_eff(nhomo_mon+nbasis+2, nhomo_mon+1);
%L11=H_eff(nhomo_mon+nbasis+2, nhomo_mon+2 );
Thanks for your help,
-SA
Original issue reported on code.google.com by [email protected] on 2 Jul 2012 at 9:33
The text was updated successfully, but these errors were encountered:
Original issue reported on code.google.com by
[email protected]
on 2 Jul 2012 at 9:33The text was updated successfully, but these errors were encountered: